From 7d4d7de9b42f397a917ac4dbd5d23fe063d08db9 Mon Sep 17 00:00:00 2001 From: Josef Hrabal Date: Mon, 12 Aug 2019 14:17:48 +0200 Subject: [PATCH] new file: b/Boost/Boost-1.68.0-foss-2019a.eb new file: g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb new file: m/Meld/Meld-3.20.1-Python-3.7.2.eb new file: o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb new file: r/RSPt/RSPTmake.inc new file: r/RSPt/RSPt-1.1-intel-2017c.eb new file: r/RSPt/RSPt-1.1-intel-2017c.patch new file: s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb new file: s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch deleted: p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb --- b/Boost/Boost-1.68.0-foss-2019a.eb | 25 ++++++++ g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb | 50 +++++++++++++++ m/Meld/Meld-3.20.1-Python-3.7.2.eb | 28 +++++++++ o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb | 62 +++++++++++++++++++ p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb | 56 ----------------- r/RSPt/RSPTmake.inc | 17 +++++ r/RSPt/RSPt-1.1-intel-2017c.eb | 31 ++++++++++ r/RSPt/RSPt-1.1-intel-2017c.patch | 22 +++++++ s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb | 36 +++++++++++ s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch | 75 +++++++++++++++++++++++ 10 files changed, 346 insertions(+), 56 deletions(-) create mode 100644 b/Boost/Boost-1.68.0-foss-2019a.eb create mode 100644 g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb create mode 100644 m/Meld/Meld-3.20.1-Python-3.7.2.eb create mode 100644 o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb delete mode 100644 p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb create mode 100644 r/RSPt/RSPTmake.inc create mode 100644 r/RSPt/RSPt-1.1-intel-2017c.eb create mode 100644 r/RSPt/RSPt-1.1-intel-2017c.patch create mode 100644 s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb create mode 100644 s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch diff --git a/b/Boost/Boost-1.68.0-foss-2019a.eb b/b/Boost/Boost-1.68.0-foss-2019a.eb new file mode 100644 index 00000000..411acdd2 --- /dev/null +++ b/b/Boost/Boost-1.68.0-foss-2019a.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2019 + +name = 'Boost' +version = '1.68.0' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'foss', 'version': '2019a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + +dependencies = [ + ('bzip2', '1.0.6', '', True), + ('zlib', '1.2.11', '', True), +] + +configopts = '--without-libraries=python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb b/g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb new file mode 100644 index 00000000..abb41cfe --- /dev/null +++ b/g/GTK+/GTK+-3.24.8-GCCcore-8.2.0.eb @@ -0,0 +1,50 @@ +# IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'GTK+' +version = '3.24.8' + +homepage = 'https://developer.gnome.org/gtk+/stable/' +description = """ + The GTK+ 2 package contains libraries used for creating graphical user interfaces for applications. +""" + +toolchain = {'name': 'GCCcore', 'version': '8.2.0'} + +source_urls = [FTPGNOME_SOURCE] +sources = [SOURCELOWER_TAR_XZ] +checksums = ['666962de9b9768fe9ca785b0e2f42c8b9db3868a12fa9b356b167238d70ac799'] + +builddependencies = [ + ('binutils', '2.31.1'), + ('GObject-Introspection', '1.60.1', '-Python-3.7.2'), + ('gettext', '0.19.8.1'), + ('pkg-config', '0.29.2'), + ('cairo', '1.16.0'), + ('Perl', '5.28.1'), +] + +dependencies = [ + ('ATK', '2.32.0'), + ('at-spi2-atk', '2.32.0'), + ('Gdk-Pixbuf', '2.38.1'), + ('Pango', '1.43.0'), + ('libepoxy', '1.5.3'), + ('X11', '20190311'), + ('FriBidi', '1.0.5'), +] + +configopts = "--disable-silent-rules --disable-glibtest --enable-introspection=yes --disable-visibility " + +sanity_check_paths = { + 'files': ['bin/gtk-update-icon-cache', 'lib/libgtk-%%(version_major)s.%s' % SHLIB_EXT], + 'dirs': ['include/gtk-%(version_major)s.0'], +} + +modextrapaths = { + 'GI_TYPELIB_PATH': 'share', + 'XDG_DATA_DIRS': 'share', +} + +moduleclass = 'vis' diff --git a/m/Meld/Meld-3.20.1-Python-3.7.2.eb b/m/Meld/Meld-3.20.1-Python-3.7.2.eb new file mode 100644 index 00000000..6e9a1aa2 --- /dev/null +++ b/m/Meld/Meld-3.20.1-Python-3.7.2.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2019 + +easyblock = 'PythonPackage' + +name = 'Meld' +version = '3.20.1' + +homepage = 'https://meldmerge.org/' +description = """Meld is a visual diff and merge tool targeted at developers. Meld helps you compare files, directories, and version controlled projects. It provides two- and three-way comparison of both files and directories, and has support for many popular version control systems.""" + +toolchain = {'name': 'GCCcore', 'version': '8.2.0'} + +source_urls = ['https://download.gnome.org/sources/meld/3.20/'] +sources = ['meld-%(version)s.tar.xz'] + + +dependencies = [ + ('Python', '3.7.2'), + ('GTK+', '3.24.8'), + ('GLib', '2.60.1'), + ('cairo', '1.16.0'), + ('GObject-Introspection', '1.60.1', '-Python-3.7.2'), +] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.7/site-packages/meld'], } + +moduleclass = 'python' diff --git a/o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb b/o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..56a9b2ef --- /dev/null +++ b/o/OpenMPI/OpenMPI-3.1.4-GCC-6.3.0-2.27.eb @@ -0,0 +1,62 @@ +# IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'OpenMPI' +version = '3.1.4' + +homepage = 'http://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-2 implementation.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +source_urls = [ + 'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [ + ('Java', '1.8.0_121', '', True) +] + +dependencies = [ + ('hwloc', '1.11.7'), + ('zlib', '1.2.11', '', True), + ('libxml2', '2.9.4', '', True), +] + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +# suppress failure modes in relation to mpirun path +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +# configopts += '--disable-dlopen ' # dont disable dlopen! +# https://github.com/open-mpi/ompi/issues/3630 +configopts += '--with-tm=/opt/pbs/default ' # Enable PBS +configopts += '--enable-mpi-java ' # Java support RT#4090 +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings + +# for PBS Pro 13 +preconfigopts = 'export LIBS="-ldl" && ' + +# to enable SLURM integration (site-specific) +# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr' + +# needed for --with-verbs +osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"] +sanity_check_paths = { + 'files': [ + "bin/%s" % + binfile for binfile in [ + "ompi_info", "opal_wrapper", "orterun"]] + [ + "lib/lib%s.%s" % + (libfile, SHLIB_EXT) for libfile in libs] + [ + "include/%s.h" % + x for x in [ + "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], } + +modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0', + 'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8', + } + +moduleclass = 'mpi' diff --git a/p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb b/p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb deleted file mode 100644 index c2ac992a..00000000 --- a/p/PyGTK/PyGTK-2.24.0-Python-2.7.13.eb +++ /dev/null @@ -1,56 +0,0 @@ -easyblock = 'ConfigureMake' - -name = 'PyGTK' -version = '2.24.0' - -homepage = 'http://www.pygtk.org/' -description = """PyGTK lets you to easily create programs with a graphical user interface - using the Python programming language.""" - -toolchain = {'name': 'dummy', 'version': ''} - -source_urls = [PYPI_SOURCE] -sources = [SOURCELOWER_TAR_BZ2] - -#patches = ['pygtk-2.24.0.patch'] - -pyver = '2.7.13' -pyshortver = '.'.join(pyver.split('.')[:2]) -versionsuffix = '-Python-%s' % pyver - -glibver = '2.52.0' -dependencies = [ - ('Python', pyver), - ('GLib', glibver), - ('PyGObject', '2.28.6', versionsuffix), - # ('GTK+', '2.24.28'), - # ('ATK', '2.18.0'), - ('cairo', '1.14.12'), - # ('libglade', '2.6.4'), -] - -postinstallcmds = [ - "sed -i s#'codegendir=${datadir}'#codegendir=$EBROOTPYGOBJECT/share# %(installdir)s/lib/pkgconfig/pygtk-2.0.pc", - "sed -i s#'exec_prefix=${prefix}'#exec_prefix=$EBROOTPYGOBJECT# %(installdir)s/bin/pygtk-codegen-2.0", -] - -modextrapaths = { - 'PYTHONPATH': [ - 'lib/python%s/site-packages' % pyshortver, - 'lib64/python%s/site-packages' % pyshortver, - 'lib/python%s/site-packages/gtk-%%(version_major)s.0' % pyshortver, - 'lib64/python%s/site-packages/gtk-%%(version_major)s.0' % pyshortver, - ], -} - -sanity_check_paths = { - 'files': ['lib/pkgconfig/pygtk-%(version_major)s.0.pc'], - 'dirs': ['lib/pygtk'], -} - -# sanity_check_commands = [ -# ('python', "-c 'import gtk'"), -# ('python', "-c 'import gtk.glade'"), -#] - -moduleclass = 'vis' diff --git a/r/RSPt/RSPTmake.inc b/r/RSPt/RSPTmake.inc new file mode 100644 index 00000000..9fe38e93 --- /dev/null +++ b/r/RSPt/RSPTmake.inc @@ -0,0 +1,17 @@ +#RSPTautomake: ifort -DMPI +#FORTRAN: +FCOMPILER = mpiifort +F90COMPILER = mpiifort +FCOMPILERFLAGS = -O2 +FCPPFLAGS = -DMPI +FORTRANLIBS = -lifcore -lsvml -lirc -lifport -limf +#C: +CCOMPILER = mpiicc +CCOMPILERFLAGS = -O2 +CPPFLAGS = -DMPI +#LIBRARIES AND INCLUDE DIRECTORIES +LAPACKLIB = +BLASLIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core +FFTWLIB = -L/apps/all/FFTW/3.3.8-intel-2017c/lib -lfftw3 +#EXTRALIBS = -lmpi_f77 -lmpi_f90 +INCLUDEDIRS = -I/apps/all/FFTW/3.3.8-intel-2017c/lib/../include diff --git a/r/RSPt/RSPt-1.1-intel-2017c.eb b/r/RSPt/RSPt-1.1-intel-2017c.eb new file mode 100644 index 00000000..6bf8a71f --- /dev/null +++ b/r/RSPt/RSPt-1.1-intel-2017c.eb @@ -0,0 +1,31 @@ +# IT4Innovations 2019 + +easyblock = 'MakeCp' + +name = 'RSPt' +version = '1.1' + +homepage = 'http://www.physics.uu.se/research/materials-theory/ongoing-research/code-development/rspt-main/' +description = """RSPt is a code for electronic structure calculations +and its acronym stands for Relativistic Spin Polarized toolkit.""" + +toolchain = {'name': 'intel', 'version': '2017c'} + +sources = ['rspt-master.zip'] + +patches = ['RSPt-1.1-intel-2017c.patch'] + +dependencies = [ + ('FFTW', '3.3.8'), +] + +maxparallel = 1 + +files_to_copy = ["bin", "documentation", "include", "lib", "testsuite"] + +sanity_check_paths = { + 'files': ['bin/atan2of', 'lib/libjxwac.a'], + 'dirs': [] +} + +moduleclass = 'phys' diff --git a/r/RSPt/RSPt-1.1-intel-2017c.patch b/r/RSPt/RSPt-1.1-intel-2017c.patch new file mode 100644 index 00000000..6fc39aef --- /dev/null +++ b/r/RSPt/RSPt-1.1-intel-2017c.patch @@ -0,0 +1,22 @@ +--- RSPTmakes/RSPTautomake/RSPTautomake.sh.orig 2019-08-09 13:45:12.038398676 +0200 ++++ RSPTmakes/RSPTautomake/RSPTautomake.sh 2019-08-09 13:48:37.184735110 +0200 +@@ -168,8 +168,8 @@ + echo "#RSPTautomake: " $FCOMPILER $FCPPFLAGS > ../../RSPTmake.inc + if [ -n "$FCPPFLAGS" ] + then +- CCOMPILER="mpicc" +- FCOMPILER="mpif90" ++ CCOMPILER="mpiicc" ++ FCOMPILER="mpiifort" + fi + echo "#FORTRAN:">> ../../RSPTmake.inc + echo "FCOMPILER =" $FCOMPILER >> ../../RSPTmake.inc +@@ -185,7 +185,7 @@ + echo "LAPACKLIB =" $LAPACKLIB >> ../../RSPTmake.inc + echo "BLASLIB =" $BLASLIB >> ../../RSPTmake.inc + echo "FFTWLIB =" $FFTWLIB >> ../../RSPTmake.inc +- echo "EXTRALIBS =" $EXTRALIBS >> ../../RSPTmake.inc ++# echo "EXTRALIBS =" $EXTRALIBS >> ../../RSPTmake.inc + echo "INCLUDEDIRS =" $INCLUDEDIRS >> ../../RSPTmake.inc + else + echo "RSPTautomake failed to find a suitable FCOMPILER. Please load the appropriate modules and try again." diff --git a/s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb b/s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb new file mode 100644 index 00000000..30746d90 --- /dev/null +++ b/s/SPRKKR/SPRKKR-7.7.2-intel-2017c.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2019 + +easyblock = 'MakeCp' + +name = 'SPRKKR' +version = '7.7.2' + +homepage = 'http://olymp.cup.uni-muenchen.de/index.php?option=com_content&view=article&id=8&catid=4&Itemid=7&lang=en' +description = """The SPRKKR band structure package allows to calculate the electronic + structure of arbitrary 3-D periodic systems, including systems with chemical disorder.""" + +toolchain = {'name': 'intel', 'version': '2017c'} + +sources = ['SPRKKR7_7_2.zip'] + +patches = ['SPRKKR-7.7.2-intel-2017c.patch'] + +dependencies = [ + ('git', '2.21.0', '', True), + ('dos2unix', '7.4.0', '', True), +] + +prebuildopts = "dos2unix gitstamp.sh && chmod +x gitstamp.sh && mkdir bin && " + +buildopts = "allmpi" + +maxparallel = 1 + +files_to_copy = ["bin"] + +sanity_check_paths = { + 'files': ['bin/embgen7.7.2MPI', 'bin/kkrchi7.7.2MPI'], + 'dirs': [] +} + +moduleclass = 'phys' diff --git a/s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch b/s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch new file mode 100644 index 00000000..1db09a65 --- /dev/null +++ b/s/SPRKKR/SPRKKR-7.7.2-intel-2017c.patch @@ -0,0 +1,75 @@ +--- make.inc.orig 2017-07-31 11:14:42.000000000 +0200 ++++ make.inc 2019-08-12 12:22:26.599183838 +0200 +@@ -2,7 +2,7 @@ + # Here the common makefile starts which does depend on the OS #### + ############################################################################### + # +-# FC: compiler name and common options e.g. f77 -c ++# FC: compiler name and common options e.g. f77 -c + # LINK: linker name and common options e.g. g77 -shared + # FFLAGS: optimization e.g. -O3 + # OP0: force nooptimisation for some routiens e.g. -O0 +@@ -10,45 +10,48 @@ + # LIB: library names e.g. -L/usr/lib -latlas -lblas -llapack + # (lapack and blas libraries are needed) + # BUILD_TYPE: string "debug" switches on debugging options +-# (NOTE: you may call, e.g. "make scf BUILD_TYPE=debug" ++# (NOTE: you may call, e.g. "make scf BUILD_TYPE=debug" + # to produce executable with debugging flags from command line) +-# BIN: directory for executables ++# BIN: directory for executables + # INCLUDE: directory for include files +-# (NOTE: directory with mpi include files has to be properly set ++# (NOTE: directory with mpi include files has to be properly set + # even for sequential executable) + ############################################################################### + +-BUILD_TYPE ?= +-BUILD_TYPE := debug ++BUILD_TYPE ?= ++#BUILD_TYPE := debug + +-VERSION = 7.7.0 ++VERSION = 7.7.2 + + ifeq ($(BUILD_TYPE), debug) + VERSION := $(VERSION)$(BUILD_TYPE) + endif + + #BIN = . +- BIN=~/bin ++ BIN=bin + #BIN=/tmp/$(USER) + +-LIB = $(LIB_MKL) ++LIB = $(LIB_MKL) + +-LIBMPI = ++LIBMPI = + +-# Include mpif.h +-INCLUDE = -I/usr/lib/openmpi/include ++# Include mpif.h ++#INCLUDE = -I/apps/all/impi/2017.4.239-iccifort-2017.7.259-GCC-6.3.0-2.27/intel64/include + +-OP0 = ++OP0 = + + ifeq ($(BUILD_TYPE), debug) + FFLAGS = -O0 -check all -traceback -fpe0 -g -fp-stack-check -ftrapuv -CU + else +- FFLAGS = -O2 -axSSE4.2 -diag-disable remark ++ FFLAGS = -O2 -xHost -diag-disable remark + endif + ++BLAS=-L$(EBROOTIMKL)/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -liomp5 + +-FC = mpif90.openmpi -c -w $(FFLAGS) $(INCLUDE) +-LINK = mpif90.openmpi $(FFLAGS) $(INCLUDE) ++LAPACK=-L$(EBROOTIMKL)/mkl/lib/intel64 -lmkl_lapack ++ ++FC = mpiifort -c -w $(FFLAGS) $(INCLUDE) ++LINK = mpiifort $(FFLAGS) $(INCLUDE) $(BLAS) $(LAPACK) + + MPI=MPI +